CID 5464778

Nsc112685

Structural Information

Molecular Formula
C18H16N4O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)S/C(=N\C2=CC=CC=N2)/NC3=CC=CC=N3
InChI
InChI=1S/C18H16N4O2S2/c1-14-8-10-15(11-9-14)26(23,24)25-18(21-16-6-2-4-12-19-16)22-17-7-3-5-13-20-17/h2-13H,1H3,(H,19,20,21,22)
InChIKey
JPJWODZMYJBHNZ-UHFFFAOYSA-N
Compound name
(4-methylphenyl)sulfonyl N,N'-dipyridin-2-ylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.07147 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.07875 186.9
[M+Na]+ 407.06069 194.2
[M-H]- 383.06419 194.6
[M+NH4]+ 402.10529 196.0
[M+K]+ 423.03463 186.6
[M+H-H2O]+ 367.06873 177.0
[M+HCOO]- 429.06967 200.1
[M+CH3COO]- 443.08532 195.9
[M+Na-2H]- 405.04614 192.3
[M]+ 384.07092 188.5
[M]- 384.07202 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.